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Review on DFT calculation of s-triazine-based carbon nitride

Carbon Energy 2019年第1期1卷 32-56页

作者： Bicheng Zhu Bei Cheng Liuyang Zhang Jiaguo Yu State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhanChina School of Materials Science and Engineering Zhengzhou UniversityZhengzhouChina

To improve the photocatalytic performance of pristine photocatalysts,element doping,construction of composites and fabrication of novel nanostructures are recognized as universal modification *** methods have been experimentally verified to be effective in manifold photocatalytic application over various *** functional theory(DFT)calculation is a powerful and fundamental tool to pinpoint the intrinsic mechanism of the enhanced photocatalytic *** it holds the degree of precision ranging from atoms,molecules to unit ***,recent DFT calculation research progress of modified s-triazine-based graphitic carbon nitride(g-C3N4)systems as photocatalysts is *** specify,we collected information of doping site,formation energy,geometric,and electronic *** also discussed the synergistic effect of work function,Fermi level and band edge position on the built-in electric field,transfer route of photogenerated charge carriers and photocatalytic mechanism(traditional typeⅡor direct Z-scheme heterostructure).Moreover,we analyzed the geometric configuration,band structure,and stability of g-C3N4 nanocluster,nanoribbon,and ***,future perspective in the further theoretical revelation of g-C3N4-based photocatalysts is proposed.

关键词： charge transfer density functional theory electronic property g-C3N4 photocatalysis

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Thin-film deposition techniques in surface and interface engineering of solid-state lithium batteries

Next Nanotechnology

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Next Nanotechnology 2023年 3-4卷

作者： Yu, Yongkun Gong, Minjian Dong, Chenxu Xu, Xu State Key Laboratory of Advanced Technology for Materials Synthesis and Processing International School of Materials Science and Engineering Wuhan University of Technology Hubei Wuhan 430070 China

Extensive efforts have been dedicated to improving the physical and (electro)chemical properties of solid electrolytes in pursuit of promising all-solid-state batteries (ASSBs). Nevertheless, increasing studies has demonstrated the critical impact of interface issues on battery performance. Hence, the primary focus of this review is on the utilization of thin-film deposition techniques (TFDTs) in surface and interface engineering of ASSBs. First, we explain the issues associated with solid-solid interfaces. Second, the working mechanism and advantages/disadvantages of TFDTs are briefly introduced. Third, we summarize the existing studies and highlight notable progress in the anode and cathode interfaces of ASSBs. The interface of all-solid-state thin-film batteries (ATFBs) is also discussed. Lastly, we conclude the relevant scientific problems of TFDTs application in ASSBs interface engineering, and provide future directions and prospects. © 2023 The Authors

关键词： All-solid-state batteries Interface engineering Lithium/lithium-ion batteries Thin-film deposition techniques

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2D CoOOH Sheet-Encapsulated Ni2P into Tubular Arrays Realizing 1000 mA cm^-2-Level-Current-Density Hydrogen Evolution Over 100 h in Neutral Water

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Nano-Micro Letters 2020年第10期12卷 247-262页

作者： Shucong Zhang Wenbin Wang Feilong Hu Yan Mi Shuzhe Wang Youwen Liu Xiaomeng Ai Jiakun Fang Huiqiao Li Tianyou Zhai Guangxi Key Laboratory of Chemistry and Engineering of Forest Products Guangxi University for NationalitiesNanning 530008GuangxiPeople’s Republic of China State Key Laboratory of Material Processing and Die and Mould Technology and School of Materials Science and EngineeringHuazhong University of Science and TechnologyWuhan 430074HubeiPeople’s Republic of China State Key Lab of Advanced Electromagnetic Engineering and Technology Huazhong University of Science and TechnologyWuhan 430074HubeiPeople’s Republic of China

Water electrolysis at high current density(1000 mA cm-2 level)with excellent durability especially in neutral electrolyte is the pivotal issue for green hydrogen from experiment to *** addition to the high intrinsic activity determined by the electronic structure,electrocatalysts are also required to be capable of fast mass transfer(electrolyte recharge and bubble overflow)and high mechanical ***,the 2D CoOOH sheet-encapsulated Ni2P into tubular arrays electrocatalytic system was proposed and realized 1000 mA cm-2-levelcurrent-density hydrogen evolution over 100 h in neutral *** designed catalysts,2D stack structure as an adaptive material can buffer the shock of electrolyte convection,hydrogen bubble rupture,and evolution through the release of stress,which insure the long cycle ***,the rich porosity between stacked units contributed the good infiltration of electrolyte and slippage of hydrogen bubbles,guaranteeing electrolyte fast recharge and bubble evolution at the high-current *** that,the electron structure modulation induced by interfacial charge transfer is also beneficial to enhance the intrinsic ***,the multiscale coordinated regulation will provide a guide to design high-efficiency industrial electrocatalysts.

关键词： Large-scale hydrogen production Mass transport 2D adaptive material Interfacial charge modulation Multiscale coordinated regulation

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TiN Paper for Ultrafast-Charging Supercapacitors

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Nano-Micro Letters 2020年第1期12卷 27-39页

作者： Bin Yao Mingyang Li Jing Zhang Lei Zhang Yu Song Wang Xiao Andrea Cruz Yexiang Tong Yat Li Department of Chemistry and Biochemistry University of CaliforniaSanta CruzSanta CruzCA 95064USA KLGHEI of Environment and Energy Chemistry MOE of the Key Laboratory of Bioinorganic and Synthetic ChemistrySchool of Chemistry and Chemical EngineeringSun Yat-Sen UniversityGuangzhou 510275People’s Republic of China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070People’s Republic of China

Ultrafast-charging energy storage devices are attractive for powering personal electronics and electric *** ultrafast-charging devices are made of carbonaceous materials such as chemically converted graphene and carbon ***,their relatively low electrical conductivity may restrict their performance at ultrahigh charging ***,we report the fabrication of a porous titanium nitride(TiN)paper as an alternative electrode material for ultrafast-charging *** TiN paper shows an excellent conductivity of 3.67×104 S m−1,which is considerably higher than most carbon-based *** paper-like structure also contains a combination of large pores between interconnected nanobelts and mesopores within the *** unique electrode enables fast charging by simultaneously providing efficient ion diffusion and electron *** supercapacitors(SCs)made of TiN paper enable charging/discharging at an ultrahigh scan rate of 100 V s−1 in a wide voltage window of 1.5 V in Na2SO4 neutral *** has an outstanding response time with a characteristic time constant of 4 ***,the TiN paper-based SCs also show zero capacitance loss after 200,000 cycles,which is much better than the stability performance reported for other metal nitride ***,the device shows great promise in *** filtration method enables good control of the thickness and mass loading of TiN electrodes and devices.

关键词： Ultrafast charging Wide voltage window TiN Paper-like electrode Supercapacitors

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One-Pot K+ and Po43- Co-Doping Enhances Electrochemical Performance of Li-Rich Li1.2ni0.13co0.13mn0.54o2 Cathode for Li-Ion Battery

SSRN

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SSRN 2022年

作者： Peng, Yan Wu, Liang Li, Chao-Fan Luo, Bi-Cheng Hu, Zhi-Yi Li, Yu Su, Bao-Lian State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology 122 Luoshi Road Hubei Wuhan430070 China Wuhan University of Technology 122 Luoshi Road Hubei Wuhan430070 China University of Namur 61 Rue de Bruxelles NamurB-5000 Belgium

The high specific capacity of Li-rich Mn-based oxides make them promising cathodes for high-energy-density lithium-ion batteries (LIBs). However, the problems such as low initial coulombic efficiency, fast capacity and voltage fading, poor kinetics, large voltage hysteresis, and poor safety hamper their fast commercialization. Herein, we report one-pot K + and PO 4 3- co-doping Li-rich Mn-based oxides Li 1.2 Ni 0.13 Co 0.13 Mn 0.54 O 2 cathode material to improve the electrochemical performance for LIBs. On the one hand, K + doping can stabilize the bulk structure and enlarge the Li slabs to facilitate the diffusion of Li + , resulting in enhanced cycling and rate performance. On the other hand, PO 4 3- doping changes the electronic structure of the material and weakens the covalency of TM-O, decreasing the irreversible loss of lattice oxygen and stabilizing the structure. As a result, the K + and PO 4 3- co-doping can effectively alleviate the capacity and voltage decay and the modified sample shows better cycling stability (88.6%@0.5 C@250 cycles) and rate performance (155.5 mAh g −1 @5 C) compared to the pristine material. Our strategy here provides a facile one-pot method to modifying Li-rich cathode material for high-performance LIBs. © 2022, The Authors. All rights reserved.

关键词： Lithium-ion batteries

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Intrinsic mechanical behavior of MgAgSb thermoelectric material:An ab initio study

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Journal of Materiomics 2020年第1期6卷 24-32页

作者： Guodong Li Qi An Umut Aydemir Sergey I.Morozov Bo Duan Pengcheng Zhai Qingjie Zhang William A.Goddard Ⅲ Hubei Key Laboratory of Theory and Application of Advanced Materials Mechanics School of ScienceWuhan University of TechnologyWuhan430070China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan430070China Department of Chemical and Materials Engineering University of Nevada RenoRenoNV89557USA Department of Chemistry Koc UniversitySariyerIstanbul34450Turkey Boron and Advanced Materials Research Center Koc UniversitySariyerIstanbul34450Turkey Department of Computer Simulation and Nanotechnology South Ural State UniversityChelyabinsk454080Russia Materials and Process Simulation Center California Institute of TechnologyPasadenaCA91125USA

α-MgAgSb based thermoelectric(TE)device attracts much attention for its commercial application because it shows an extremely high conversion efficiency of ~8.5% under a temperature difference of 225 ***,the mechanical behavior of α-MgAgSb is another serious consideration for its engineering ***,we apply density functional theory(DFT)simulations to examine the intrinsic mechanical properties of all three MgAgSb phases,including elastic properties,shear-stress-shear-strain relationships,deformation and failure mechanism under ideal shear and biaxial shear *** find that the ideal shear strength of α-MgAgSb is 3.25 GPa along the most plausible(100)<010>slip *** strength is higher than that of β-MgAgSb(0.80 GPa)and lower than that of γ-MgAgSb(3.43 GPa).The failure of α-MgAgSb arises from the stretching and breakage of MgeSb bond α-MgAgSb under pure shear load,while it arises from the softening of MgeAg bond and the breakage of AgeSb bond under biaxial shear *** suggests that the deformation mechanism changes significantly under different loading conditions.

关键词： MgAgSb thermoelectric materials Density functional theory Ideal strength Deformation mechanism

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Sisyphus effects in hydrogen electrochemistry on metal silicides enabled by silicene subunit edge

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Science Bulletin 2019年第9期64卷 617-624页

作者： Zechao Zhuang Yong Li Jiazhao Huang Zilan Li Kangning Zhao Yunlong Zhao Lin Xu Liang Zhou Lyudmila V. Moskaleva Liqiang Mai State Key Laboratory of Advanced Technology for Materials Synthesis and Processing International School of Materials Science and EngineeringWuhan University of Technology Institute of Applied and Physical Chemistry and Center for Environmental Research and Sustainable Technology University of Bremen Advanced Technology Institute University of Surrey Department of Chemistry University of the Free State

Nonmetal elements strictly govern the electrochemical performance of molybdenum ***,the exact role played by nonmetals during electrocatalysis remains largely *** intermetallic MoSi_2comprising silicene subunits,we present an unprecedented hydrogen evolution reaction(HER)behavior in aqueous alkaline *** continuous operation,the HER activity of MoSi_2shows a more than one order of magnitude improvement in current density from 1.1 to 21.5 mA cm^(à2)at 0.4 V ***,this activation behavior is highly reversible,such that voltage withdrawal leads to catalyst inactivation but another operation causes ***,the system shows dynamics strikingly analogous to the legendary Sisyphus’labor,which drops and recovers in a stepwise manner repeatedly,but never succeeds in reaching the top of the *** WSi_2behaves almost the same as MoSi_2,whereas other metal silicides with silicyne subunits,including CrSi_2and TaSi_2,do not exhibit any anomalous behavior.A thin amorphous shell of MoSi_2is observed after reaction,within which the Si remains partially oxidized while the oxidation state of Mo is basically ***-principles calculations further reveal that the adsorption of hydroxide ions on silicene subunit edges and the subsequent Si vacancy formation in MoSi_2jointly lead to the anomalous HER kinetics of the adjacent Mo active *** work demonstrates that the role of nonmetal varies dramatically with the electronic and crystallographic structures of silicides and that silicene structural subunit may serve as a promoter for boosting HER in alkaline media.

关键词： Sisyphus effect Electrochemistry Metal silicides Silicene subunit Hydrogen evolution reaction

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Solvent-Free synthesis of Pd-Modified Zeolitic Imidazolate Framework Nanocomposites for Competitive Arylation and Carbon–Carbon Coupling Reactions

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Applied Organometallic Chemistry 2025年第6期39卷

作者： Anbari, Alireza Pourvahabi Ranjbari, Alireza Kashif, Muhammad Delcheh, Shima Rahmdel Siddhartha, Tatwadhika Rangin Zhuiykov, Serge Heynderickx, Philippe M. Verpoort, Francis Center for Green Chemistry and Environmental Biotechnology Ghent University Global Campus Incheon Korea Republic of Department of Chemistry Faculty of Science Ghent University Ghent Belgium Department of Green Chemistry and Technology Faculty of Bioscience Engineering Ghent University Ghent Belgium State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan China Department of Solid-State Sciences Faculty of Science Ghent University Ghent Belgium Research School of Chemistry & Applied Biomedical Studies National Research Tomsk Polytechnic University Tomsk Russia Moscow Russia

Over an extended period, identifying effective approaches for achieving versatile arylations has presented a notable synthetic challenge. In our research, we have successfully fabricated nanocomposites of zeolitic imidazole frameworks, specifically Pd-ZIF-8 and Pd-ZIF-67, using an in situ thermal (IST) approach. These compounds have exhibited high catalytic activity as heterogeneous catalysts in carbon–carbon coupling processes mediated by palladium, such as the Suzuki–Miyaura reaction (which involves aryl halides and aryl boronic acids) and the Mizoroki–Heck reaction (which involves aryl halides and olefins). In comparison to previously published research, the IST technique has a number of benefits;these features include the removal of solvents and additives, a low reaction temperature, a single-step process, no need for activation, and the use of the smallest possible precursor ratio (M/L). This accomplishment was realized through the precise control of ligands and additives. © 2025 John Wiley & Sons Ltd.

关键词： Nanocatalysts

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synthesis and Compressive Response of Microcellular Foams Fabricated from Thermally Expandable Microspheres

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Chinese Journal of Polymer Science 2019年第3期37卷 279-288页

作者： Rui-Zhi Zhang Ju Chen Mao-Wei Huang Jian Zhang Guo-Qiang Luo Bao-Zhen Wang Mei-Juan Li Qiang Shen Lian-Meng Zhang State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology School of Civil and Hydraulic Engineering Hefei University of Technology School of Chemistry Chemical Engineering and Life Sciences Wuhan University of Technology

Cellular foams are widely applied as protective and energy absorption materials in both civil and military fields. A facile and simple one-step heating method to fabricate polymeric foams is measured by adopting thermally expandable microspheres(TEMs). The ideal foaming parameters for various density foams were determined. Moreover, a mechanical testing machine and split Hopkinson bar(SHPB) were utilized to explore the quasi-static and dynamic compressive properties. Results showed that the cell sizes of the as-prepared TEMs foams were in the micrometer range of 11 μm to 20 μm with a uniform cell size distribution. All the foams exhibited good compressive behavior under both quasi-static and high strain rate conditions, and were related to both foam densities and strain rates. The compressive strength of the TEMs foams at 8400s^(-1) was up to 4 times higher than that at 10^(-4)s^(-1). The effects exerted by the strain rate and sample density were evaluated by a power law equation. With increasing density, the strain rate effect was more prominent. At quasistatic strain rates below 3000s^(-1) regime, initial cell wall buckling and subsequent cellular structure flattening were the main failure mechanisms. However, in the high strain rate(HSR) regime(above 5000s^(-1)), the foams were split into pieces by the following transverse inertia force.

关键词： Thermally expandable microspheres Compressive response Split Hopkinson bar(SHPB) Microcellular Failure mechanism

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Fabrication and Luminescence Properties of Rare-Earth (Re= Ho3+, Er3+, Tm3+) Doped Y2zr2o7 Transparent Ceramics For Infrared Applications

SSRN

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SSRN 2023年

作者： Han, Wenhan Lu, Kailei Li, Shirui Lai, Xiangpeng Xiao, Yuhang Peng, Weiqian Li, Weiwei Lu, Tiecheng Ye, Yucheng Qi, Jianqi College of Physics Sichuan University Chengdu610064 China Key Laboratory of High Energy Density Physics of Ministry of Education Sichuan University Sichuan Chengdu610064 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology 122 Luoshi Road Wuhan430070 China Key Laboratory of Radiation Physics and Technology of Ministry of Education Sichuan University Sichuan Chengdu610064 China School of Biomedical Sciences LKS Faculty of Medicine The University of Hong Kong Hong Kong

The fabrication of infrared photoluminescent transparent ceramics with excellent performance has been attracted wide attention. Thereinto, selecting suitable host material and luminescent ions is the premise of achieving excellent optical performance. In this work, based on Y2Zr2O7 as host material, a series of single phase rare-earth (RE= Ho3+, Er3+, Tm3+) doped transparent ceramics were prepared via solid-state reaction and vacuum sintering method, which obtained the highest transmittance (＞75%) in visible and near infrared regions. Through the study of photoluminescence characteristics, strong down-conversion infrared emissions of the rare-earth ions were observed. Combining with the excellent optical properties and relatively simple preparation method, Ho3+/Er3+/Tm3+ doped Y2Zr2O7 transparent ceramics, as novel infrared phosphor materials of A2B2O7 system, can find potential applications in the field of biomedicine, laser application and lighting, etc. © 2023, The Authors. All rights reserved.

关键词： Erbium compounds

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